CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107710 (8249)

Formula C₂₃H₂₃N₃O₂S

MW 405.51

InChIKey VRNPLNBAAWNZLB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 6.6551

PSA 79.47

MR 121.96

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.96348

PM7_Total_Energy_ev -4460.76013

PM7_Electronic_Energy_ev -38098.91172

PM7_Dipole_Debye 4.37358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.148

PM7_LUMO_Energy_ev -1.629

PM7_COSMO_Area_square_ang 406.85

PM7_COSMO_Volue_cubic_ang 477.96

PM7_Electron_Affinity_ev 1.629

PM7_Ionization_Energy_ev 8.148

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 3.6658125862862403

OPENEYE_Name ~{N}-[4-[(3,4-dimethylacridin-9-yl)amino]-3-methyl-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(c(c3n2)C)C)Nc4ccc(cc4C)NS(=O)(=O)C

Canonical_SMILES Cc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2C)C)NS(=O)(=O)C

InChI 1/C23H23N3O2S/c1-14-9-11-19-22(16(14)3)25-21-8-6-5-7-18(21)23(19)24-20-12-10-17(13-15(20)2)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N3O2S/c1-14-9-11-19-22(16(14)3)25-21-8-6-5-7-18(21)23(19)24-20-12-10-17(13-15(20)2)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,1,2,3,6,5,7,4,8,9,12,13,14,17,10,11,18,15,16,19,25,24,26,27,28,29/E:(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;d3;s4;s5;s9;d12;d6s10;s11s14;s7d9;s8d13;s10d11;s12;s13;s14;;s15d16;s18s19;s17;;;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;.8679,-1.5033,0;-.6633,2.3782,0;.2086,1.8779,0;.2002,3.883,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;1.072,3.3828,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6631,3.3782,0;1.0807,2.3776,0;2.6012,.5067,0;6.0813,-1.5062,0;1.9352,3.8876,0;4.3412,-2.5068,0;-3.2598,2.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.3951,3.3736,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;.8677,-2.0033,0;-1.096,2.1276,0;.2084,1.3779,0;.1981,4.383,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;2.1877,3.456,0;1.6828,4.3192,0;2.3668,4.14,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;-1.5318,4.3759,0;

Duplicates CHEMBL107710

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107710.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107710.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107710.sdf

Formula	C₂₃H₂₃N₃O₂S
MW	405.51
InChIKey	VRNPLNBAAWNZLB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	6.6551
PSA	79.47
MR	121.96
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.96348
PM7_Total_Energy_ev	-4460.76013
PM7_Electronic_Energy_ev	-38098.91172
PM7_Dipole_Debye	4.37358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.148
PM7_LUMO_Energy_ev	-1.629
PM7_COSMO_Area_square_ang	406.85
PM7_COSMO_Volue_cubic_ang	477.96
PM7_Electron_Affinity_ev	1.629
PM7_Ionization_Energy_ev	8.148
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	3.6658125862862403
OPENEYE_Name	~{N}-[4-[(3,4-dimethylacridin-9-yl)amino]-3-methyl-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(c(c3n2)C)C)Nc4ccc(cc4C)NS(=O)(=O)C
Canonical_SMILES	Cc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2C)C)NS(=O)(=O)C
InChI	1/C23H23N3O2S/c1-14-9-11-19-22(16(14)3)25-21-8-6-5-7-18(21)23(19)24-20-12-10-17(13-15(20)2)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N3O2S/c1-14-9-11-19-22(16(14)3)25-21-8-6-5-7-18(21)23(19)24-20-12-10-17(13-15(20)2)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,1,2,3,6,5,7,4,8,9,12,13,14,17,10,11,18,15,16,19,25,24,26,27,28,29/E:(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;d3;s4;s5;s9;d12;d6s10;s11s14;s7d9;s8d13;s10d11;s12;s13;s14;;s15d16;s18s19;s17;;;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;.8679,-1.5033,0;-.6633,2.3782,0;.2086,1.8779,0;.2002,3.883,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;1.072,3.3828,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6631,3.3782,0;1.0807,2.3776,0;2.6012,.5067,0;6.0813,-1.5062,0;1.9352,3.8876,0;4.3412,-2.5068,0;-3.2598,2.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.3951,3.3736,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;.8677,-2.0033,0;-1.096,2.1276,0;.2084,1.3779,0;.1981,4.383,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;2.1877,3.456,0;1.6828,4.3192,0;2.3668,4.14,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;-1.5318,4.3759,0;
Duplicates	CHEMBL107710
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107710.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107710.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107710.sdf